2-[(5-methyl-1,2-oxazol-4-yl)formamido]propanoic acid

• ChemBase ID: 261181
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(C(=O)NC(C(=O)O)C)c(onc1)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1cnoc1C
• InChI: InChI=1S/C8H10N2O4/c1-4(8(12)13)10-7(11)6-3-9-14-5(6)2/h3-4H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: YSYLFZOZFKUSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2-oxazol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(5-methyl-1,2-oxazol-4-yl)formamido]propanoic acid
• Synonyms: 2-[(5-methyl-1,2-oxazol-4-yl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD09043357
• PubChem SID: 164317091
• PubChem CID: 16771058

CALCULATED PROPERTIES

• Acid pKa: 3.3788822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4494848
• LogD (pH = 7.4): -3.7497783
• Log P: -0.34158355
• Molar Refractivity: 47.2033 cm^3
• Polarizability: 17.185976 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%